TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 382.883 | Formula: C22H23ClN2O2
H donors: 1 H acceptors: 2 LogP: 5.47 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCN(C(=O)C(=O)c1c([nH]c2c1cccc2)c1ccc(cc1)Cl)C
InChi: 1S/C22H23ClN2O2/c1-3-4-7-14-25(2)22(27)21(26)19-17-8-5-6-9-18(17)24-20(19)15-10-12-16(23)13-11-15/h5-6,8-13,24H,3-4,7,14H2,1-2H3
InChiKey: WCBAUBGDRHZDTL-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Peripheral-type benzodiazepine receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129542	All targets in OG5_129542
Onchocerca volvulus		Get druggable targets OG5_129542	All targets in OG5_129542
Mycobacterium ulcerans	tryptophan-rich sensory protein	Get druggable targets OG5_129542	All targets in OG5_129542
Schistosoma mansoni	peripheral-type benzodiazepine receptor	Get druggable targets OG5_129542	All targets in OG5_129542
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129542	All targets in OG5_129542
Onchocerca volvulus		Get druggable targets OG5_129542	All targets in OG5_129542
Brugia malayi	TspO/MBR family protein	Get druggable targets OG5_129542	All targets in OG5_129542
Echinococcus granulosus	translocator protein	Get druggable targets OG5_129542	All targets in OG5_129542
Onchocerca volvulus		Get druggable targets OG5_129542	All targets in OG5_129542
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129542	All targets in OG5_129542
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129542	All targets in OG5_129542
Onchocerca volvulus		Get druggable targets OG5_129542	All targets in OG5_129542
Echinococcus multilocularis	translocator protein	Get druggable targets OG5_129542	All targets in OG5_129542

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	vacuolar h atpase	Peripheral-type benzodiazepine receptor	169 aa	137 aa	25.5 %
Onchocerca volvulus		Peripheral-type benzodiazepine receptor	169 aa	156 aa	25.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0322	0.8432	1
Schistosoma mansoni	lamin	0.0028	0.0015	0.0017
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0191	0.4679	0.5548
Echinococcus granulosus	intermediate filament protein	0.0028	0.0015	0.0014
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0027	0.0001	0.5
Brugia malayi	TAR-binding protein	0.0191	0.4679	0.5548
Schistosoma mansoni	lamin	0.0028	0.0015	0.0017
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0027	0.0001	0.0001
Echinococcus multilocularis	tar DNA binding protein	0.0191	0.4679	0.4678
Echinococcus multilocularis	lamin dm0	0.0028	0.0015	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0001	0.0001
Brugia malayi	TspO/MBR family protein	0.0322	0.8432	1
Echinococcus granulosus	translocator protein	0.0322	0.8432	0.8432
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0015	0.0017
Echinococcus multilocularis	tumor protein p63	0.0377	1	1
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0027	0.0001	0.0001
Brugia malayi	RNA binding protein	0.0191	0.4679	0.5548
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.4679	0.5548
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.4679	0.5548
Echinococcus granulosus	tar DNA binding protein	0.0191	0.4679	0.4678
Echinococcus multilocularis	translocator protein	0.0322	0.8432	0.8432
Echinococcus multilocularis	musashi	0.0028	0.0015	0.0014
Schistosoma mansoni	peripheral-type benzodiazepine receptor	0.0322	0.8432	1
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0015	0.0017
Onchocerca volvulus		0.0028	0.0015	0.0017
Onchocerca volvulus		0.0055	0.0798	0.0945
Echinococcus multilocularis	lamin	0.0028	0.0015	0.0014
Schistosoma mansoni	cellular tumor antigen P53	0.0055	0.0798	0.0945
Brugia malayi	intermediate filament protein	0.0028	0.0015	0.0017
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0027	0.0001	0.0001
Loa Loa (eye worm)	RNA binding protein	0.0191	0.4679	0.5548
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0001	0.0001
Echinococcus granulosus	lamin dm0	0.0028	0.0015	0.0014
Onchocerca volvulus		0.0322	0.8432	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0798	0.0946
Onchocerca volvulus		0.0028	0.0015	0.0017
Loa Loa (eye worm)	TAR-binding protein	0.0191	0.4679	0.5548
Brugia malayi	RNA recognition motif domain containing protein	0.0191	0.4679	0.5548
Mycobacterium ulcerans	tryptophan-rich sensory protein	0.0322	0.8432	0.5
Brugia malayi	hypothetical protein	0.013	0.2939	0.3485
Echinococcus granulosus	lamin	0.0028	0.0015	0.0014
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.4679	0.5548
Onchocerca volvulus		0.0322	0.8432	1
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.4679	0.5548
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0001	0.0001
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0015	0.0017
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.4679	0.5548
Loa Loa (eye worm)	hypothetical protein	0.0322	0.8432	1
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0027	0.0001	0.5
Onchocerca volvulus		0.0322	0.8432	1
Onchocerca volvulus		0.0322	0.8432	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0015	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0015	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0322	0.8432	1
Loa Loa (eye worm)	hypothetical protein	0.0322	0.8432	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 3.4 nM	Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane	ChEMBL.	18729350

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL516653

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1012471